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International Journal of Bio-Inorganic Hybrid Nanomaterials
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(2016). The Nitrogen atom effect on structural and magnetic properties of Fullerene C20:A DFT study. International Journal of Bio-Inorganic Hybrid Nanomaterials, 5(2), 121-127.
. "The Nitrogen atom effect on structural and magnetic properties of Fullerene C20:A DFT study". International Journal of Bio-Inorganic Hybrid Nanomaterials, 5, 2, 2016, 121-127.
(2016). 'The Nitrogen atom effect on structural and magnetic properties of Fullerene C20:A DFT study', International Journal of Bio-Inorganic Hybrid Nanomaterials, 5(2), pp. 121-127.
The Nitrogen atom effect on structural and magnetic properties of Fullerene C20:A DFT study. International Journal of Bio-Inorganic Hybrid Nanomaterials, 2016; 5(2): 121-127.

The Nitrogen atom effect on structural and magnetic properties of Fullerene C20:A DFT study

Article 5, Volume 5, Issue 2, Summer 2016, Page 121-127  XML PDF (731.25 K)
Document Type: Research Paper
Abstract
The fullerene structures of C20cage and bowl,C20H10 and their N-doped structures as C20cage NH,C20bowl NH, C20H10NH, C20H10N and their isomers are optimized using the MPW1PW91/6-31G level of the theory. Magnetic shielding tensors of 14N and 13C atoms are calculated by the same level of the theory. Results show that doping an N atom on fullerenes affects differently on the chemical shielding of C atoms which are connected to the N atom to be distinguishable experimentally. The maximum chemical shielding of N and N-connected C atoms were shown in the isomer of C20H10NH. It seems that this structure with maximum bond length of C-N is the suitable molecule for additional reactions.
Keywords
Bowl; C20; Cage; DFT; Nano Fullerene; NMR
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